! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -1.5616329578   0.3665912952   1.5720524951
O   -2.1396777050   1.3667946413   2.4419144611
O   -1.4198145996  -0.9992809168   2.0402573351
O   -1.8778138267  -2.9937593654  -0.7483022160
O   -0.5770784661   2.8927434291   0.3917827573
O   -0.1565726129  -1.5724508068  -0.6450575294
N   -0.0229494241   0.8217907828   1.1512387168
N    1.5318841886   2.1563960966   0.0685200905
N    3.6380243699   1.6711973821  -0.6534251123
N    2.4263509273   0.0741131929   0.5930149955
C   -2.4861640013   0.3463930208   0.0552262018
C   -2.3735167108  -0.7229560941  -0.8361606632
C   -3.4013604395   1.3642165446  -0.1590638537
C   -3.2048415731  -0.7498691102  -1.9478389652
C   -4.2070476143   1.3326196959  -1.2877136664
C   -4.1095783261   0.2771934006  -2.1776941241
C    0.2467617693   2.0142947679   0.5343958570
C   -1.3375052882  -1.7925740219  -0.7082437321
C    2.5711314794   1.2487073545   0.0113541503
C    4.6528307457   0.8229292232  -0.7520585463
C    3.4350567838  -0.7949337621   0.4934078967
C    4.5881983949  -0.4487832991  -0.1837801172
C    5.8635223317   1.2670002446  -1.5013376398
C    3.2436044036  -2.1184763216   1.1487478479
C   -0.9852923540  -4.1106083925  -0.7277399203
H   -3.5000194943   2.1750195349   0.5478202518
H   -3.1381910869  -1.5679426297  -2.6525704432
H   -4.9161355609   2.1305078529  -1.4600992679
H   -4.7414084700   0.2446478657  -3.0549179052
H    1.7157284350   3.0406508214  -0.3866586841
H    5.4139986653  -1.1405639002  -0.2737671292
H    6.7437321696   1.2492896993  -0.8568742639
H    6.0664628125   0.5932333133  -2.3351912174
H    5.7377822811   2.2745359059  -1.8912246245
H    4.0428607924  -2.8134093550   0.9009264278
H    3.2175968984  -2.0012580420   2.2337647592
H    2.2898027692  -2.5544198114   0.8494882944
H   -1.6130895156  -4.9936418656  -0.8009502354
H   -0.4190755103  -4.1458940327   0.2028138797
H   -0.2964401006  -4.0854431956  -1.5716222963
H    0.7214569423   0.1031496747   1.1378643620
*